2-[1-phenyl-3-(piperidin-1-yl)propyl]phenyl 2-methylpropanoate

• ChemBase ID: 176628
• Molecular Formular: C24H31NO2
• Molecular Mass: 365.50844
• Monoisotopic Mass: 365.23547924
• SMILES: c1cccc(c1OC(=O)C(C)C)C(CCN1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(C(C)C)Oc1ccccc1C(c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C24H31NO2/c1-19(2)24(26)27-23-14-8-7-13-22(23)21(20-11-5-3-6-12-20)15-18-25-16-9-4-10-17-25/h3,5-8,11-14,19,21H,4,9-10,15-18H2,1-2H3
• InChIKey: ADCXRUVIYQTQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-phenyl-3-(piperidin-1-yl)propyl]phenyl 2-methylpropanoate
• IUPAC Traditional name: 2-[1-phenyl-3-(piperidin-1-yl)propyl]phenyl 2-methylpropanoate
• Synonyms: 2-Methylpropanoic Acid 2-[(1R)-1-Phenyl-3-(1-piperidinyl)propyl]phenyl Ester; 2-[1-Phenyl-3-(1-piperidinyl)propyl]phenyl Isobutyrate

Database IDs

• PubChem SID: 164232538
• PubChem CID: 71751635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.397143
• LogD (pH = 7.4): 3.7181618
• Log P: 5.7698445
• Molar Refractivity: 111.0761 cm^3
• Polarizability: 43.521824 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P336030

An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

• Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
• Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
• Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)